ID: ALA11323
Chembl Id: CHEMBL11323
PubChem CID: 10267906
Max Phase: Preclinical
Molecular Formula: C16H22N4O3
Molecular Weight: 318.38
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCCN(CCC)C(=O)c1ccc2[nH]c(NC(=O)OC)nc2c1
Standard InChI: InChI=1S/C16H22N4O3/c1-4-8-20(9-5-2)14(21)11-6-7-12-13(10-11)18-15(17-12)19-16(22)23-3/h6-7,10H,4-5,8-9H2,1-3H3,(H2,17,18,19,22)
Standard InChI Key: XCYWQOPGAQKSPW-UHFFFAOYSA-N
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| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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| Molecular Weight: 318.38 | Molecular Weight (Monoisotopic): 318.1692 | AlogP: 3.00 | #Rotatable Bonds: 6 |
| Polar Surface Area: 87.32 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 9.21 | CX Basic pKa: 3.46 | CX LogP: 2.86 | CX LogD: 2.85 |
| Aromatic Rings: 2 | Heavy Atoms: 23 | QED Weighted: 0.86 | Np Likeness Score: -1.61 |
| 1. Kumar S, Seth M, Bhaduri AP, Visen PK, Misra A, Gupta S, Fatima N, Katiyar JC, Chatterjee RK, Sen AB.. (1984) Syntheses and anthelmintic activity of alkyl 5(6)-(substituted-carbamoyl)- and 5(6)-(disubstituted-carbamoyl)benzimidazole-2-carbamates and related compounds., 27 (8): [PMID:6540312] [10.1021/jm00374a025] |
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